2-(2-fluoro-5-nitrophenyl)acetonitrile

• ChemBase ID: 100287
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: N#CCc1c(ccc(c1)[N+](=O)[O-])F
• Canonical SMILES: N#CCc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5FN2O2/c9-8-2-1-7(11(12)13)5-6(8)3-4-10/h1-2,5H,3H2
• InChIKey: SQSDEFBOBWGPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-5-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-fluoro-5-nitrophenyl)acetonitrile
• Synonyms: 2-Fluoro-5-nitrophenylacetonitrile; (2-Fluoro-5-nitro-phenyl)-acetonitrile

Database IDs

• CAS Number: 1000339-92-3
• MDL Number: MFCD09864689
• PubChem SID: 162086445
• PubChem CID: 24828410

CALCULATED PROPERTIES

• Acid pKa: 10.413796
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7516237
• LogD (pH = 7.4): 1.751209
• Log P: 1.7516291
• Molar Refractivity: 42.8818 cm^3
• Polarizability: 15.526526 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%